ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6877687

CCOC(=O)c1c(csc1NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3ccc(cc3)OC

Chemical ID:

6877687

Name [?]:

ethyl 4-(4-methoxyphenyl)-2-(3-methyl-4-nitro-benzoyl)amino-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)c2ccc(c(c2)C)[N+](=O)[O-])c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H20N2O6S/c1-4-30-22(26)19-17(14-5-8-16(29-3)9-6-14)12-31-21(19)23-20(25)15-7-10-18(24(27)28)13(2)11-15/h5-12H,4H2,1-3H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,20,31,2,25,29,15,26,28,16,19,8,18,24,14,27,7,17,6,12,10,4,11,21,13,5,22,23,30,3,9/E:(5,6)(8,9)(27,28)/CRV:24.5/rA:31nCCOCOCCCSCNCOCCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s17;d21;s21;s7;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₆S
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.80116
Area:	664.87
Solvation:	-9.82059
Coulombic:	-60.2244

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.47
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.9
LogP (Chemaxon):	5.09

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value